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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at BLYP/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.330 -107.170
Ar2 Argon dimer rArAr 3.758 6.314 2.556
N2O3 Dinitrogen trioxide rNO 1.142 3.611 2.469
N2O3 Dinitrogen trioxide rNO 1.202 2.676 1.474
CH3CH2SH ethanethiol rCH 1.095 1.878 0.783
N2O3 Dinitrogen trioxide rNO 1.217 1.984 0.767
N2O3 Dinitrogen trioxide rNN 1.864 1.155 -0.709
CH3CH2SH ethanethiol rCH 1.089 1.537 0.448
CH3CH2SH ethanethiol rCH 1.092 1.537 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CH2SH ethanethiol rCC 1.528 1.878 0.350
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
CH3CH2SH ethanethiol rCS 1.820 1.537 -0.283
ClF3 Chlorine trifluoride rFCl 1.597 1.817 0.221
ClF3 Chlorine trifluoride rFCl 1.597 1.817 0.221
ClFO3 Perchloryl fluoride rFCl 1.598 1.798 0.200
GaP Gallium monophosphide rPGa 2.110 2.300 0.190
GaP Gallium monophosphide rPGa 2.110 2.300 0.190
GaP Gallium monophosphide rPGa 2.110 2.300 0.190
GaP Gallium monophosphide rPGa 2.110 2.300 0.190
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.770 0.167
GaP Gallium monophosphide rPGa 2.450 2.300 -0.150
GaP Gallium monophosphide rPGa 2.450 2.300 -0.150
GaP Gallium monophosphide rPGa 2.450 2.300 -0.150
GaP Gallium monophosphide rPGa 2.450 2.300 -0.150
ClNO2 Nitryl chloride rNCl 1.840 1.984 0.144
ClS2 Sulfur chloride rSCl 2.071 2.212 0.141
S2Cl2 Disulfur dichloride rSCl 2.057 2.193 0.136
N2O4 Dinitrogen tetroxide rNN 1.782 1.914 0.132
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.841 0.128
ClF3 Chlorine trifluoride rFCl 1.697 1.817 0.121
ClF3 Chlorine trifluoride rFCl 1.697 1.817 0.121
H2SO4 Sulfuric acid rSO 1.574 1.692 0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.653 0.114
BrF5 bromine pentafluoride rFBr 1.689 1.802 0.113
ClF3 Chlorine trifluoride rFCl 1.597 1.709 0.113
ClF3 Chlorine trifluoride rFCl 1.597 1.709 0.113
OClO Chlorine dioxide rClO 1.470 1.578 0.109
OClO Chlorine dioxide rClO 1.470 1.578 0.109
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
ClFO3 Perchloryl fluoride rClO 1.400 1.506 0.106
Al2 Aluminum diatomic rAlAl 2.701 2.806 0.105
Al2 Aluminum diatomic rAlAl 2.701 2.806 0.105
ClF3 Chlorine trifluoride rFCl 1.697 1.800 0.104
ClF3 Chlorine trifluoride rFCl 1.697 1.800 0.104
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.904 0.101
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.880 0.099
Cl3PO Phosphoryl chloride rPCl 1.989 2.088 0.099
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.694 0.098
PCl5 Phosphorus pentachloride rPCl 2.020 2.117 0.097
PF3 Phosphorus trifluoride rFP 1.561 1.656 0.095
BrF3 Bromine trifluoride rFBr 1.721 1.816 0.095
FNO2 Nitryl fluoride rNF 1.467 1.559 0.092
PCl3 Phosphorus trichloride rPCl 2.043 2.135 0.092
Cl2 Chlorine diatomic rClCl 1.988 2.079 0.091
Cl2 Chlorine diatomic rClCl 1.988 2.079 0.091
SF6 Sulfur Hexafluoride rSF 1.561 1.651 0.091
SiF3 Silicon trifluoride radical rFSi 1.565 1.654 0.089
F3PO Phosphoryl fluoride rFP 1.524 1.613 0.089
PCl5 Phosphorus pentachloride rPCl 2.124 2.212 0.088
PF phosphorus monofluoride rFP 1.593 1.679 0.087
BrCl Bromine monochloride rClBr 2.136 2.223 0.087
SiF silicon monofluoride rSiF 1.604 1.691 0.086
SiF silicon monofluoride rSiF 1.604 1.691 0.086
CH3NO3 Methyl nitrate rNO 1.402 1.488 0.086
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.876 0.086
BrF5 bromine pentafluoride rFBr 1.774 1.859 0.085
SSO Disulfur monoxide rSS 1.884 1.969 0.085
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.490 0.085
CH3ONO Methyl nitrite rNO 1.398 1.483 0.085
C2H6O2S Dimethyl sulfone rSO 1.431 1.515 0.084
SiCl Clorosilylidyne rSiCl 2.061 2.145 0.084
FNO3 Fluorine nitrate rNO 1.507 1.590 0.083
FNO Nitrosyl fluoride rNF 1.512 1.594 0.082
AsCl3 Arsenous trichloride rClAs 2.166 2.248 0.082
SCl sulfur monochloride rSCl 1.975 2.057 0.081
SCl sulfur monochloride rSCl 1.975 2.057 0.081
SCl sulfur monochloride rSCl 1.975 2.057 0.081
SiF+ silicon monofluoride cation rFSi 1.527 1.608 0.081
PF5 Phosphorus pentafluoride rPF 1.534 1.615 0.081
SO3 Sulfur trioxide rSO 1.418 1.498 0.081
P2H4 H2PPH2 rPP 2.219 2.300 0.081
H2S2 Disulfane rSS 2.056 2.137 0.080
H2S2 Disulfane rSS 2.056 2.137 0.080
SF Monosulfur monofluoride rSF 1.599 1.680 0.080
SF Monosulfur monofluoride rSF 1.599 1.680 0.080
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.156 0.080
BrF3 Bromine trifluoride rFBr 1.810 1.890 0.080
SO2 Sulfur dioxide rSO 1.432 1.512 0.080
SiCl2 Dichlorosilylene rSiCl 2.076 2.156 0.080
SiH3F monofluorosilane rSiF 1.595 1.674 0.080
S8 Octasulfur rSS 2.059 2.138 0.079
Cl2O Dichlorine monoxide rClO 1.696 1.775 0.079
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.892 0.079
ClNO Nitrosyl chloride rNCl 1.975 2.054 0.079
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.117 0.079
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.877 0.078
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.492 0.078
CH3COCl Acetyl Chloride rCCl 1.798 1.876 0.078
ClF Chlorine monofluoride rFCl 1.628 1.706 0.077
HOCl hypochlorous acid rClO 1.691 1.768 0.077
SSO Disulfur monoxide rSO 1.456 1.533 0.077
PCl phosphorus chloride rPCl 2.018 2.094 0.076
C2H6O2S Dimethyl sulfone rCS 1.777 1.852 0.075
SiHCl3 Trichlorosilane rSiCl 2.020 2.094 0.074
SiH2Cl2 dichlorosilane rSiCl 2.033 2.107 0.074
SiH2Cl2 dichlorosilane rSiCl 2.033 2.107 0.074
CH2BrF Methane, bromofluoro- rCBr 1.915 1.989 0.074
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.558 0.073
SO Sulfur monoxide rSO 1.481 1.554 0.073
SO Sulfur monoxide rSO 1.481 1.554 0.073
SO Sulfur monoxide rSO 1.481 1.554 0.073
SO Sulfur monoxide rSO 1.481 1.554 0.073
S2 Sulfur diatomic rSS 1.889 1.962 0.073
S2 Sulfur diatomic rSS 1.889 1.962 0.073
SiH3Cl chlorosilane rSiCl 2.051 2.123 0.072
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.852 0.072
MgOH magnesium hydroxide rMgO 1.767 1.839 0.072
MgOH magnesium hydroxide rMgO 1.767 1.839 0.072
SiF4 Silicon tetrafluoride rSiF 1.554 1.625 0.071
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.836 0.070
AlF Aluminum monofluoride rAlF 1.654 1.724 0.070
PO2 Phosphorus dioxide rPO 1.467 1.536 0.070
PF5 Phosphorus pentafluoride rFP 1.577 1.645 0.068
BrF Bromine monofluoride rFBr 1.759 1.827 0.068
GeF+ Germanium monofluoride cation rFGe 1.665 1.733 0.068
HNO3 Nitric acid rNO 1.406 1.473 0.067
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.086 0.067
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
HNO2 Nitrous acid rNO 1.442 1.508 0.066
MgCl magnesium monochloride rMgCl 2.199 2.265 0.066
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.475 0.066
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.833 0.066
H2SO4 Sulfuric acid rSO 1.422 1.488 0.066
AlCl3 Aluminum trichloride rAlCl 2.060 2.125 0.065
CCl2 dichloromethylene rCCl 1.711 1.777 0.065
HPO HPO rPH 1.433 1.498 0.065
CH3CH2Cl Ethyl chloride rCCl 1.789 1.853 0.065
HCO Formyl radical rCH 1.080 1.144 0.064
HCO Formyl radical rCH 1.080 1.144 0.064
SeS Selenium monosulfide rSSe 2.037 2.101 0.064
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.879 0.063
ClCOClCO Oxalyl chloride rCCl 1.744 1.807 0.063
AlS Aluminum sulfide rAlS 2.029 2.092 0.063
AlS Aluminum sulfide rAlS 2.029 2.092 0.063
CF2Cl2 difluorodichloromethane rCCl 1.744 1.806 0.062
CH3COF Acetyl fluoride rCF 1.348 1.410 0.062
F3NO Nitrogen trifluoride oxide rNF 1.431 1.492 0.061
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.860 0.061
PO Phosphorus monoxide rPO 1.476 1.537 0.061
GaP Gallium monophosphide rPGa 2.240 2.300 0.060
GaP Gallium monophosphide rPGa 2.240 2.300 0.060
GaP Gallium monophosphide rPGa 2.240 2.300 0.060
GaP Gallium monophosphide rPGa 2.240 2.300 0.060
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.854 0.060
C6H5Cl chlorobenzene rCCl 1.725 1.785 0.060
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.879 0.060
CHFClBr fluorochlorobromomethane rCBr 1.928 1.988 0.060
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.852 0.059
CHFClBr fluorochlorobromomethane rCCl 1.745 1.804 0.059
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.863 0.059
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.835 0.059
NaOH sodium hydroxide rNaO 1.950 2.009 0.059
P4 Phosphorus tetramer rPP 2.210 2.269 0.059
NF3 Nitrogen trifluoride rNF 1.365 1.424 0.059
CH3Br methyl bromide rCBr 1.934 1.993 0.059
CH3CH2SH ethanethiol rCS 1.820 1.878 0.058
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.847 0.057
C3H7SH 1-Propanethiol rCS 1.820 1.877 0.057
F3PO Phosphoryl fluoride rPO 1.436 1.492 0.056
SiO Silicon monoxide rSiO 1.510 1.565 0.056
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.765 0.055
C2H4S Thiirane rCS 1.815 1.870 0.055
SiS silicon monosulfide rSiS 1.929 1.984 0.055
PS phosphorus sulfide rPS 1.900 1.955 0.055
PS phosphorus sulfide rPS 1.900 1.955 0.055
CCl2O Phosgene rCCl 1.737 1.791 0.055
ClS2 Sulfur chloride rSS 1.906 1.960 0.054
AlC Aluminum carbide rCAl 1.955 2.009 0.054
Cl3PO Phosphoryl chloride rPO 1.455 1.509 0.054
N2F2 (Z)-Difluorodiazene rNF 1.384 1.438 0.054
Si2H6 disilane rSiSi 2.320 2.374 0.054
SO Sulfur monoxide rOS 1.500 1.554 0.054
SO Sulfur monoxide rOS 1.500 1.554 0.054
SO Sulfur monoxide rOS 1.500 1.554 0.054
SO Sulfur monoxide rOS 1.500 1.554 0.054
CHBr3 bromoform rCBr 1.924 1.978 0.054
CH3SeCH3 dimethylselenide rCSe 1.943 1.996 0.053
CCl carbon monochloride rCCl 1.649 1.702 0.053
CCl carbon monochloride rCCl 1.649 1.702 0.053
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.863 0.053
S2Cl2 Disulfur dichloride rSS 1.931 1.984 0.053
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.864 0.053
C4H6 1-Methylcyclopropene rCC 1.476 1.529 0.053
CH2Br2 dibromomethane rCBr 1.925 1.977 0.052
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.850 0.052
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.528 -0.052
AlO Aluminum monoxide rAlO 1.618 1.669 0.051
AlO Aluminum monoxide rAlO 1.618 1.669 0.051
209 molecules.